(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C137H121FN24O9S — CID 159638573

About (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 159638573) has the molecular formula C137H121FN24O9S and a molecular weight of 2298.70 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 159638573
• Molecular Formula: C137H121FN24O9S
• Molecular Weight: 2298.70 g/mol
• Exact Mass: 2296.95
• IUPAC Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4c(C)noc4C)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4nccs4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4noc(C)n4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H30N4O2.C27H22N6O2.C27H25N5O2.C27H21N5OS.C26H23FN4O2/c1-17-15-22(20-11-7-8-12-24(20)32-17)28-33-27-21(29(34-28)36-19-9-5-6-10-19)13-14-23-18(2)26(35)25(31-4)16-30(23,27)3;1-14-19-10-9-18-22(26-30-15(2)35-33-26)31-25(17-11-12-29-20-8-6-5-7-16(17)20)32-24(18)27(19,3)13-21(28-4)23(14)34;1-15-19-12-11-18-24(27(19,2)13-21(28-3)23(15)33)31-25(32-26(18)34-16-7-6-8-16)22-17-9-4-5-10-20(17)29-14-30-22;1-15-19-9-8-18-22(26-30-12-13-34-26)31-25(17-10-11-29-20-7-5-4-6-16(17)20)32-24(18)27(19,2)14-21(28-3)23(15)33;1-13-18-11-10-17-22(16-8-6-7-9-19(16)27)29-25(21-14(2)31-33-15(21)3)30-24(17)26(18,4)12-20(28-5)23(13)32/h7-8,11-12,15-16,18-19,23H,5-6,9-10,13-14H2,1-3H3;5-8,11-14,19H,9-10H2,1-3H3;4-5,9-10,13-16,19H,6-8,11-12H2,1-2H3;4-7,10-15,19H,8-9H2,1-2H3;6-9,12-13,18H,10-11H2,1-4H3/t18-,23-,30-;14-,19-,27-;2*15-,19-,27-;13-,18-,26-/m11111/s1
• InChIKey: MQBBFUUOITXMRQ-OQGGGRTJSA-N
• XLogP: 26.97
• TPSA: 396.80 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.70
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 159638573) is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4c(C)noc4C)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4nccs4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4noc(C)n4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is MQBBFUUOITXMRQ-OQGGGRTJSA-N. The full InChI is InChI=1S/C30H30N4O2.C27H22N6O2.C27H25N5O2.C27H21N5OS.C26H23FN4O2/c1-17-15-22(20-11-7-8-12-24(20)32-17)28-33-27-21(29(34-28)36-19-9-5-6-10-19)13-14-23-18(2)26(35)25(31-4)16-30(23,27)3;1-14-19-10-9-18-22(26-30-15(2)35-33-26)31-25(17-11-12-29-20-8-6-5-7-16(17)20)32-24(18)27(19,3)13-21(28-4)23(14)34;1-15-19-12-11-18-24(27(19,2)13-21(28-3)23(15)33)31-25(32-26(18)34-16-7-6-8-16)22-17-9-4-5-10-20(17)29-14-30-22;1-15-19-9-8-18-22(26-30-12-13-34-26)31-25(17-10-11-29-20-7-5-4-6-16(17)20)32-24(18)27(19,2)14-21(28-3)23(15)33;1-13-18-11-10-17-22(16-8-6-7-9-19(16)27)29-25(21-14(2)31-33-15(21)3)30-24(17)26(18,4)12-20(28-5)23(13)32/h7-8,11-12,15-16,18-19,23H,5-6,9-10,13-14H2,1-3H3;5-8,11-14,19H,9-10H2,1-3H3;4-5,9-10,13-16,19H,6-8,11-12H2,1-2H3;4-7,10-15,19H,8-9H2,1-2H3;6-9,12-13,18H,10-11H2,1-4H3/t18-,23-,30-;14-,19-,27-;2*15-,19-,27-;13-,18-,26-/m11111/s1.

What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 2298.70 g/mol, XLogP of 26.97, 12 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 159638573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).